LAMMPS (10 Sep 2025 - Development - patch_10Sep2025-285-g0b912432e9-modified)
Processor partition = 1
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread.
  using 1 OpenMP thread(s) per MPI task
variable ibead uloop 32 pad

units lj
atom_style atomic
atom_modify map yes
boundary p p p
pair_style lj/cut 2.8015
read_data data.lj${ibead}
read_data data.lj02
Reading data file ...
  orthogonal box = (-3.4945131 -3.4945131 -3.4945131) to (3.4945131 3.4945131 3.4945131)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  200 atoms
  read_data CPU = 0.001 seconds

pair_coeff    * * 1.0 1.0
pair_modify shift yes

mass 1 1.0

timestep 0.00044905847

fix 1 all pimd/langevin ensemble nvt integrator obabo temp 1.00888 sp 0.1924 thermostat PILE_L ${ibead}
fix 1 all pimd/langevin ensemble nvt integrator obabo temp 1.00888 sp 0.1924 thermostat PILE_L 02

thermo_style custom step temp f_1[*] vol press
thermo 100
thermo_modify norm no

#dump dcd all custom 1 ${ibead}.lammpstrj id type x y z vx vy vz ix iy iz fx fy fz
#dump_modify dcd sort id format line "%d %d %.16f %.16f %.16f %.16f %.16f %.16f %d %d %d %.16f %.16f %.16f"

run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.1015
  ghost atom cutoff = 3.1015
  binsize = 1.55075, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.117 | 3.117 | 3.117 Mbytes
   Step          Temp          f_1[1]         f_1[2]         f_1[3]         f_1[4]         f_1[5]         f_1[6]         f_1[7]         f_1[8]         f_1[9]        f_1[10]         Volume         Press     
         0   0              0              843768.92     -904.74343      841988.51     -421279.13      253.30998      382.47517     -1646.5336     -1.9663356     -0.82731217     341.38937     -0.58528882   
       100   3.1989795      954.89538      1014.1504     -520.09611      5337.0116      98.252811      7794.4231      306.80873     -0.79835015     13.250964      8.3267012      341.38937      5.939687     
       200   2.051821       612.46858      541.7755      -549.98447      4177.5291      334.44025     -8232.4092      308.68322      0.1241056      12.726742      8.0817572      341.38937      5.1585163    
       300   2.0005528      597.165        636.76014     -492.45624      3999.6771      286.94793      8675.7287      309.21515     -0.061380815    14.107894      8.6065735      341.38937      6.1072177    
       400   2.1301684      635.85527      629.30382     -501.34009      3784.41        290.67609     -85.218746      309.0205      -0.046820083    13.638883      8.2475712      341.38937      6.0953183    
       500   2.1090566      629.5534       661.40704     -527.17197      3556           274.62448      650.39076      309.45886     -0.1095114      12.806143      7.7267347      341.38937      5.6643757    
       600   2.1073572      629.04613      563.34039     -484.05666      3219.3472      323.6578       3169.1089      309.48769      0.081993582    13.761585      8.0387709      341.38937      6.2065377    
       700   1.9719958      588.64076      524.29412     -497.63256      2901.7138      343.18094      2002.8977      309.02634      0.15824332     12.74807       7.4599969      341.38937      5.9128176    
       800   2.0469937      611.0276       634.75777     -516.58664      2864.9389      287.94911      2331.5161      308.67674     -0.057470593    11.606039      6.8145291      341.38937      5.4463933    
       900   1.9587768      584.69488      554.57173     -536.54463      2597.7781      328.04213      599.92997      308.62574      0.099117065    10.499473      6.2153451      341.38937      4.9090894    
      1000   2.0978183      626.19876      628.76262     -559.36931      2533.6673      290.94669     -1268.3145      308.58653     -0.045763228    9.4221992      5.5934009      341.38937      4.5482659    
Loop time of 0.188222 on 1 procs for 1000 steps with 200 atoms

Performance: 206132.206 tau/day, 5312.870 timesteps/s, 1.063 Matom-step/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.092279   | 0.092279   | 0.092279   |   0.0 | 49.03
Neigh   | 0.016436   | 0.016436   | 0.016436   |   0.0 |  8.73
Comm    | 0.0037922  | 0.0037922  | 0.0037922  |   0.0 |  2.01
Output  | 9.8e-05    | 9.8e-05    | 9.8e-05    |   0.0 |  0.05
Modify  | 0.074731   | 0.074731   | 0.074731   |   0.0 | 39.70
Other   |            | 0.0008862  |            |       |  0.47

Nlocal:            200 ave         200 max         200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           1113 ave        1113 max        1113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           7470 ave        7470 max        7470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 7470
Ave neighs/atom = 37.35
Neighbor list builds = 57
Dangerous builds = 0
Total wall time: 0:00:00
